CID 101665086

2137135-78-3

Structural Information

Molecular Formula

C₆H₁₀F₃NO₂S

SMILES

COC(=O)[C@H](CCSC(F)(F)F)N

InChI

InChI=1S/C6H10F3NO2S/c1-12-5(11)4(10)2-3-13-6(7,8)9/h4H,2-3,10H2,1H3/t4-/m0/s1

InChIKey

DTALGEBYGIEZOU-BYPYZUCNSA-N

Compound name

methyl (2S)-2-amino-4-(trifluoromethylsulfanyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 217.03844 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	218.04572	147.7
[M+Na]+	240.02766	151.9
[M+NH4]+	235.07226	151.9
[M+K]+	256.00160	147.8
[M-H]-	216.03116	141.7
[M+Na-2H]-	238.01311	146.9
[M]+	217.03789	146.4
[M]-	217.03899	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe